CID 3010035

His-d-nal-arg-trp-gly-lys-ser-val-nh2

Structural Information

Molecular Formula
C52H72N16O9
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C52H72N16O9/c1-29(2)44(45(55)71)68-51(77)42(27-69)67-48(74)38(17-7-8-19-53)63-43(70)26-61-47(73)40(22-32-24-60-37-16-6-5-15-35(32)37)66-49(75)39(18-10-20-59-52(56)57)64-50(76)41(65-46(72)36(54)23-33-25-58-28-62-33)21-31-13-9-12-30-11-3-4-14-34(30)31/h3-6,9,11-16,24-25,28-29,36,38-42,44,60,69H,7-8,10,17-23,26-27,53-54H2,1-2H3,(H2,55,71)(H,58,62)(H,61,73)(H,63,70)(H,64,76)(H,65,72)(H,66,75)(H,67,74)(H,68,77)(H4,56,57,59)/t36-,38-,39-,40-,41+,42-,44-/m0/s1
InChIKey
ORCHHJVSTYSASJ-XUPSKPJUSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1064.5668 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5741 314.4
[M+Na]+ 1087.5560 310.6
[M-H]- 1063.5595 318.0
[M+NH4]+ 1082.6006 316.0
[M+K]+ 1103.5300 315.6
[M+H-H2O]+ 1047.5641 287.5
[M+HCOO]- 1109.5650 314.5
[M+CH3COO]- 1123.5807 315.4
[M+Na-2H]- 1085.5415 349.0
[M]+ 1064.5663 356.8
[M]- 1064.5673 356.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.